USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0.416 USER MOD Set 1.2: A 19 SER OG : rot -61:sc= -1.78! USER MOD Set 1.3: A 51 THR OG1 : rot 150:sc= -1.6! USER MOD Single : A 6 GLN : amide:sc= -2.3! K(o=-2.3!,f=-0.62) USER MOD Single : A 7 GLN : amide:sc= 1.06 K(o=1.1,f=-0.079) USER MOD Single : A 10 SER OG : rot 123:sc= -0.895! USER MOD Single : A 14 ASN : amide:sc= 0.183 X(o=0.18,f=-0.17) USER MOD Single : A 18 ASN : amide:sc= 1.09 K(o=1.1,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 1.42 (180deg=1.37) USER MOD Single : A 28 SER OG : rot -21:sc= 0.346 USER MOD Single : A 34 TYR OH : rot 165:sc= -2.73! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= 1.89 (180deg=-1.49) USER MOD Single : A 41 ASN : amide:sc= -1.43 K(o=-1.4,f=-2.1) USER MOD Single : A 46 LYS NZ :NH3+ 179:sc= 1.91 (180deg=1.84) USER MOD Single : A 48 LYS NZ :NH3+ -173:sc= 1.99 (180deg=1.88) USER MOD Single : A 57 MET CE :methyl -157:sc= 0 (180deg=-0.708) USER MOD Single : A 58 ASN : amide:sc= -0.0314 X(o=-0.031,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 172:sc= 0.481 (180deg=0.0728) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.979 5.007 3.650 1.00 0.00 N ATOM 22 CA CYS A 2 3.066 6.089 3.386 1.00 0.00 C ATOM 23 C CYS A 2 3.120 7.153 4.489 1.00 0.00 C ATOM 24 O CYS A 2 3.018 8.374 4.218 1.00 0.00 O ATOM 25 CB CYS A 2 1.651 5.587 3.179 1.00 0.00 C ATOM 26 SG CYS A 2 0.452 6.917 2.960 1.00 0.00 S ATOM 0 HA CYS A 2 3.387 6.560 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.627 4.937 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.358 4.980 4.036 1.00 0.00 H new ATOM 31 N GLU A 3 3.342 6.696 5.703 1.00 0.00 N ATOM 32 CA GLU A 3 3.359 7.527 6.886 1.00 0.00 C ATOM 33 C GLU A 3 4.402 8.639 6.831 1.00 0.00 C ATOM 34 O GLU A 3 4.061 9.811 6.767 1.00 0.00 O ATOM 35 CB GLU A 3 3.472 6.692 8.199 1.00 0.00 C ATOM 36 CG GLU A 3 4.500 5.533 8.228 1.00 0.00 C ATOM 37 CD GLU A 3 4.136 4.377 7.315 1.00 0.00 C ATOM 38 OE1 GLU A 3 3.281 3.582 7.666 1.00 0.00 O ATOM 39 OE2 GLU A 3 4.686 4.299 6.198 1.00 0.00 O ATOM 0 H GLU A 3 3.520 5.711 5.898 1.00 0.00 H new ATOM 0 HA GLU A 3 2.389 8.024 6.903 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.715 7.376 9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.489 6.274 8.417 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.478 5.918 7.940 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.591 5.164 9.250 1.00 0.00 H new ATOM 46 N ARG A 4 5.653 8.283 6.846 1.00 0.00 N ATOM 47 CA ARG A 4 6.726 9.248 6.805 1.00 0.00 C ATOM 48 C ARG A 4 6.708 10.065 5.504 1.00 0.00 C ATOM 49 O ARG A 4 6.907 11.285 5.519 1.00 0.00 O ATOM 50 CB ARG A 4 8.097 8.558 7.019 1.00 0.00 C ATOM 51 CG ARG A 4 9.317 9.456 6.767 1.00 0.00 C ATOM 52 CD ARG A 4 9.275 10.736 7.598 1.00 0.00 C ATOM 53 NE ARG A 4 10.369 11.657 7.241 1.00 0.00 N ATOM 54 CZ ARG A 4 10.248 12.712 6.392 1.00 0.00 C ATOM 55 NH1 ARG A 4 9.112 12.905 5.700 1.00 0.00 N ATOM 56 NH2 ARG A 4 11.283 13.544 6.210 1.00 0.00 N ATOM 0 H ARG A 4 5.965 7.313 6.887 1.00 0.00 H new ATOM 0 HA ARG A 4 6.570 9.949 7.625 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.144 8.184 8.042 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.159 7.692 6.360 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.227 8.903 7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.364 9.714 5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.317 11.235 7.449 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.342 10.485 8.656 1.00 0.00 H new ATOM 0 HE ARG A 4 11.283 11.491 7.661 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.332 12.257 5.810 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.030 13.699 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.159 13.385 6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.195 14.336 5.574 1.00 0.00 H new ATOM 70 N GLU A 5 6.498 9.375 4.432 1.00 0.00 N ATOM 71 CA GLU A 5 6.473 9.872 3.106 1.00 0.00 C ATOM 72 C GLU A 5 5.451 11.006 2.857 1.00 0.00 C ATOM 73 O GLU A 5 5.853 12.111 2.517 1.00 0.00 O ATOM 74 CB GLU A 5 6.273 8.692 2.147 1.00 0.00 C ATOM 75 CG GLU A 5 7.387 7.620 2.244 1.00 0.00 C ATOM 76 CD GLU A 5 7.342 6.691 3.458 1.00 0.00 C ATOM 77 OE1 GLU A 5 6.445 6.798 4.303 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.184 5.800 3.561 1.00 0.00 O ATOM 0 H GLU A 5 6.327 8.370 4.470 1.00 0.00 H new ATOM 0 HA GLU A 5 7.433 10.353 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.311 8.224 2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.230 9.068 1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.348 7.006 1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.351 8.129 2.241 1.00 0.00 H new ATOM 85 N GLN A 6 4.158 10.773 3.085 1.00 0.00 N ATOM 86 CA GLN A 6 3.166 11.795 2.723 1.00 0.00 C ATOM 87 C GLN A 6 2.214 12.075 3.819 1.00 0.00 C ATOM 88 O GLN A 6 1.211 12.759 3.645 1.00 0.00 O ATOM 89 CB GLN A 6 2.471 11.539 1.376 1.00 0.00 C ATOM 90 CG GLN A 6 2.134 10.108 1.033 1.00 0.00 C ATOM 91 CD GLN A 6 1.658 9.980 -0.416 1.00 0.00 C ATOM 92 OE1 GLN A 6 0.823 9.149 -0.737 1.00 0.00 O ATOM 93 NE2 GLN A 6 2.234 10.762 -1.308 1.00 0.00 N ATOM 0 H GLN A 6 3.780 9.922 3.502 1.00 0.00 H new ATOM 0 HA GLN A 6 3.739 12.710 2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.547 12.117 1.358 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.110 11.934 0.586 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.011 9.479 1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.358 9.744 1.706 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.929 11.448 -1.012 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.985 10.681 -2.294 1.00 0.00 H new ATOM 102 N GLN A 7 2.573 11.567 4.956 1.00 0.00 N ATOM 103 CA GLN A 7 1.902 11.799 6.206 1.00 0.00 C ATOM 104 C GLN A 7 0.462 11.313 6.259 1.00 0.00 C ATOM 105 O GLN A 7 -0.341 11.797 7.058 1.00 0.00 O ATOM 106 CB GLN A 7 2.077 13.243 6.680 1.00 0.00 C ATOM 107 CG GLN A 7 3.513 13.580 7.041 1.00 0.00 C ATOM 108 CD GLN A 7 3.912 13.083 8.424 1.00 0.00 C ATOM 109 OE1 GLN A 7 3.792 13.797 9.405 1.00 0.00 O ATOM 110 NE2 GLN A 7 4.345 11.858 8.524 1.00 0.00 N ATOM 0 H GLN A 7 3.380 10.949 5.047 1.00 0.00 H new ATOM 0 HA GLN A 7 2.407 11.160 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.737 13.920 5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.440 13.414 7.548 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.180 13.144 6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.649 14.661 6.996 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.437 11.280 7.689 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.592 11.477 9.438 1.00 0.00 H new ATOM 119 N LEU A 8 0.156 10.327 5.473 1.00 0.00 N ATOM 120 CA LEU A 8 -1.115 9.710 5.570 1.00 0.00 C ATOM 121 C LEU A 8 -0.985 8.548 6.482 1.00 0.00 C ATOM 122 O LEU A 8 0.113 8.181 6.916 1.00 0.00 O ATOM 123 CB LEU A 8 -1.689 9.163 4.235 1.00 0.00 C ATOM 124 CG LEU A 8 -2.197 10.117 3.165 1.00 0.00 C ATOM 125 CD1 LEU A 8 -3.021 11.238 3.722 1.00 0.00 C ATOM 126 CD2 LEU A 8 -1.129 10.533 2.174 1.00 0.00 C ATOM 0 H LEU A 8 0.774 9.938 4.760 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.797 10.486 5.917 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.912 8.551 3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.513 8.496 4.488 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.901 9.548 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.354 11.884 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.889 10.829 4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.420 11.818 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.560 11.213 1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.318 11.035 2.702 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.739 9.650 1.667 1.00 0.00 H new ATOM 138 N GLU A 9 -2.082 7.992 6.762 1.00 0.00 N ATOM 139 CA GLU A 9 -2.152 6.762 7.442 1.00 0.00 C ATOM 140 C GLU A 9 -1.956 5.756 6.344 1.00 0.00 C ATOM 141 O GLU A 9 -2.428 5.972 5.216 1.00 0.00 O ATOM 142 CB GLU A 9 -3.532 6.612 7.983 1.00 0.00 C ATOM 143 CG GLU A 9 -3.772 5.518 8.994 1.00 0.00 C ATOM 144 CD GLU A 9 -5.226 5.517 9.385 1.00 0.00 C ATOM 145 OE1 GLU A 9 -6.034 4.907 8.663 1.00 0.00 O ATOM 146 OE2 GLU A 9 -5.600 6.217 10.344 1.00 0.00 O ATOM 0 H GLU A 9 -2.991 8.386 6.520 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.437 6.663 8.258 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.819 7.560 8.439 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.206 6.446 7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.495 4.551 8.574 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.147 5.675 9.873 1.00 0.00 H new ATOM 153 N SER A 10 -1.291 4.734 6.613 1.00 0.00 N ATOM 154 CA SER A 10 -1.042 3.770 5.635 1.00 0.00 C ATOM 155 C SER A 10 -2.167 2.764 5.672 1.00 0.00 C ATOM 156 O SER A 10 -2.702 2.465 6.739 1.00 0.00 O ATOM 157 CB SER A 10 0.264 3.131 5.935 1.00 0.00 C ATOM 158 OG SER A 10 1.321 4.080 5.935 1.00 0.00 O ATOM 0 H SER A 10 -0.893 4.529 7.529 1.00 0.00 H new ATOM 0 HA SER A 10 -0.995 4.207 4.637 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.215 2.640 6.907 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.469 2.356 5.196 1.00 0.00 H new ATOM 0 HG SER A 10 1.776 4.063 6.803 1.00 0.00 H new ATOM 164 N CYS A 11 -2.528 2.246 4.550 1.00 0.00 N ATOM 165 CA CYS A 11 -3.663 1.364 4.508 1.00 0.00 C ATOM 166 C CYS A 11 -3.436 0.299 3.440 1.00 0.00 C ATOM 167 O CYS A 11 -2.356 0.237 2.833 1.00 0.00 O ATOM 168 CB CYS A 11 -4.967 2.172 4.233 1.00 0.00 C ATOM 169 SG CYS A 11 -5.295 2.547 2.497 1.00 0.00 S ATOM 0 H CYS A 11 -2.067 2.409 3.655 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.778 0.870 5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.812 1.611 4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.917 3.110 4.786 1.00 0.00 H new ATOM 174 N ALA A 12 -4.416 -0.542 3.223 1.00 0.00 N ATOM 175 CA ALA A 12 -4.333 -1.563 2.231 1.00 0.00 C ATOM 176 C ALA A 12 -5.592 -1.532 1.413 1.00 0.00 C ATOM 177 O ALA A 12 -6.685 -1.611 1.968 1.00 0.00 O ATOM 178 CB ALA A 12 -4.157 -2.921 2.888 1.00 0.00 C ATOM 0 H ALA A 12 -5.296 -0.530 3.738 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.471 -1.389 1.587 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.095 -3.692 2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.241 -2.923 3.479 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.008 -3.124 3.538 1.00 0.00 H new ATOM 184 N CYS A 13 -5.433 -1.364 0.127 1.00 0.00 N ATOM 185 CA CYS A 13 -6.530 -1.331 -0.816 1.00 0.00 C ATOM 186 C CYS A 13 -7.333 -2.625 -0.789 1.00 0.00 C ATOM 187 O CYS A 13 -6.805 -3.700 -0.461 1.00 0.00 O ATOM 188 CB CYS A 13 -5.982 -0.972 -2.194 1.00 0.00 C ATOM 189 SG CYS A 13 -5.167 0.694 -2.239 1.00 0.00 S ATOM 0 H CYS A 13 -4.518 -1.243 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.245 -0.559 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.262 -1.731 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.796 -0.992 -2.919 1.00 0.00 H new ATOM 194 N ASN A 14 -8.612 -2.509 -1.114 1.00 0.00 N ATOM 195 CA ASN A 14 -9.573 -3.594 -0.998 1.00 0.00 C ATOM 196 C ASN A 14 -9.322 -4.586 -2.115 1.00 0.00 C ATOM 197 O ASN A 14 -9.706 -5.760 -2.040 1.00 0.00 O ATOM 198 CB ASN A 14 -11.013 -3.014 -1.083 1.00 0.00 C ATOM 199 CG ASN A 14 -12.170 -3.960 -0.655 1.00 0.00 C ATOM 200 OD1 ASN A 14 -13.187 -3.495 -0.160 1.00 0.00 O ATOM 201 ND2 ASN A 14 -12.044 -5.251 -0.842 1.00 0.00 N ATOM 0 H ASN A 14 -9.017 -1.644 -1.472 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.464 -4.104 -0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.057 -2.119 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.193 -2.698 -2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.800 -5.881 -0.574 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.190 -5.625 -1.256 1.00 0.00 H new ATOM 208 N GLU A 15 -8.697 -4.108 -3.148 1.00 0.00 N ATOM 209 CA GLU A 15 -8.346 -4.903 -4.250 1.00 0.00 C ATOM 210 C GLU A 15 -7.250 -5.861 -3.813 1.00 0.00 C ATOM 211 O GLU A 15 -6.328 -5.449 -3.121 1.00 0.00 O ATOM 212 CB GLU A 15 -7.834 -4.060 -5.427 1.00 0.00 C ATOM 213 CG GLU A 15 -8.642 -2.807 -5.758 1.00 0.00 C ATOM 214 CD GLU A 15 -8.277 -1.639 -4.858 1.00 0.00 C ATOM 215 OE1 GLU A 15 -8.851 -1.515 -3.753 1.00 0.00 O ATOM 216 OE2 GLU A 15 -7.368 -0.892 -5.223 1.00 0.00 O ATOM 0 H GLU A 15 -8.418 -3.131 -3.235 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.233 -5.438 -4.588 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.808 -3.760 -5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.803 -4.693 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.471 -2.530 -6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.705 -3.024 -5.656 1.00 0.00 H new ATOM 223 N THR A 16 -7.355 -7.116 -4.201 1.00 0.00 N ATOM 224 CA THR A 16 -6.359 -8.123 -3.861 1.00 0.00 C ATOM 225 C THR A 16 -4.969 -7.676 -4.254 1.00 0.00 C ATOM 226 O THR A 16 -4.056 -7.615 -3.432 1.00 0.00 O ATOM 227 CB THR A 16 -6.683 -9.448 -4.580 1.00 0.00 C ATOM 228 OG1 THR A 16 -7.944 -9.951 -4.095 1.00 0.00 O ATOM 229 CG2 THR A 16 -5.582 -10.483 -4.360 1.00 0.00 C ATOM 0 H THR A 16 -8.131 -7.470 -4.760 1.00 0.00 H new ATOM 0 HA THR A 16 -6.388 -8.267 -2.781 1.00 0.00 H new ATOM 0 HB THR A 16 -6.747 -9.259 -5.652 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.157 -10.793 -4.549 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.841 -11.406 -4.880 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.639 -10.099 -4.749 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.479 -10.684 -3.294 1.00 0.00 H new ATOM 237 N ASP A 17 -4.856 -7.304 -5.467 1.00 0.00 N ATOM 238 CA ASP A 17 -3.617 -6.942 -6.069 1.00 0.00 C ATOM 239 C ASP A 17 -3.042 -5.697 -5.388 1.00 0.00 C ATOM 240 O ASP A 17 -1.842 -5.627 -5.066 1.00 0.00 O ATOM 241 CB ASP A 17 -3.876 -6.631 -7.525 1.00 0.00 C ATOM 242 CG ASP A 17 -4.777 -7.665 -8.175 1.00 0.00 C ATOM 243 OD1 ASP A 17 -6.020 -7.620 -7.891 1.00 0.00 O ATOM 244 OD2 ASP A 17 -4.286 -8.520 -8.911 1.00 0.00 O ATOM 0 H ASP A 17 -5.651 -7.237 -6.103 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.904 -7.760 -5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.335 -5.646 -7.609 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.928 -6.588 -8.061 1.00 0.00 H new ATOM 249 N ASN A 18 -3.916 -4.722 -5.121 1.00 0.00 N ATOM 250 CA ASN A 18 -3.489 -3.467 -4.529 1.00 0.00 C ATOM 251 C ASN A 18 -3.344 -3.547 -3.037 1.00 0.00 C ATOM 252 O ASN A 18 -2.813 -2.641 -2.420 1.00 0.00 O ATOM 253 CB ASN A 18 -4.346 -2.260 -4.923 1.00 0.00 C ATOM 254 CG ASN A 18 -4.257 -1.882 -6.385 1.00 0.00 C ATOM 255 OD1 ASN A 18 -3.244 -2.113 -7.047 1.00 0.00 O ATOM 256 ND2 ASN A 18 -5.296 -1.270 -6.888 1.00 0.00 N ATOM 0 H ASN A 18 -4.917 -4.784 -5.307 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.501 -3.298 -4.958 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.387 -2.473 -4.678 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.045 -1.404 -4.320 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.287 -0.965 -7.861 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.117 -1.097 -6.307 1.00 0.00 H new ATOM 263 N SER A 19 -3.753 -4.648 -2.442 1.00 0.00 N ATOM 264 CA SER A 19 -3.556 -4.815 -0.998 1.00 0.00 C ATOM 265 C SER A 19 -2.085 -5.140 -0.723 1.00 0.00 C ATOM 266 O SER A 19 -1.641 -5.263 0.441 1.00 0.00 O ATOM 267 CB SER A 19 -4.508 -5.868 -0.378 1.00 0.00 C ATOM 268 OG SER A 19 -4.305 -7.168 -0.885 1.00 0.00 O ATOM 0 H SER A 19 -4.213 -5.428 -2.911 1.00 0.00 H new ATOM 0 HA SER A 19 -3.812 -3.875 -0.509 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.370 -5.881 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.540 -5.570 -0.564 1.00 0.00 H new ATOM 0 HG SER A 19 -4.474 -7.173 -1.850 1.00 0.00 H new ATOM 274 N CYS A 20 -1.361 -5.280 -1.816 1.00 0.00 N ATOM 275 CA CYS A 20 0.050 -5.494 -1.847 1.00 0.00 C ATOM 276 C CYS A 20 0.787 -4.257 -2.294 1.00 0.00 C ATOM 277 O CYS A 20 1.987 -4.294 -2.572 1.00 0.00 O ATOM 278 CB CYS A 20 0.356 -6.649 -2.753 1.00 0.00 C ATOM 279 SG CYS A 20 0.051 -8.198 -1.948 1.00 0.00 S ATOM 0 H CYS A 20 -1.774 -5.244 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 20 0.390 -5.724 -0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.254 -6.579 -3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.398 -6.600 -3.069 1.00 0.00 H new ATOM 284 N LYS A 21 0.080 -3.170 -2.391 1.00 0.00 N ATOM 285 CA LYS A 21 0.653 -1.919 -2.707 1.00 0.00 C ATOM 286 C LYS A 21 0.424 -1.028 -1.594 1.00 0.00 C ATOM 287 O LYS A 21 -0.488 -1.219 -0.784 1.00 0.00 O ATOM 288 CB LYS A 21 0.091 -1.355 -4.005 1.00 0.00 C ATOM 289 CG LYS A 21 0.258 -2.270 -5.215 1.00 0.00 C ATOM 290 CD LYS A 21 1.694 -2.733 -5.363 1.00 0.00 C ATOM 291 CE LYS A 21 1.844 -3.704 -6.518 1.00 0.00 C ATOM 292 NZ LYS A 21 3.232 -4.228 -6.646 1.00 0.00 N ATOM 0 H LYS A 21 -0.929 -3.140 -2.248 1.00 0.00 H new ATOM 0 HA LYS A 21 1.724 -2.035 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.970 -1.146 -3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.579 -0.403 -4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.396 -3.136 -5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.051 -1.743 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.341 -1.871 -5.524 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.021 -3.210 -4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.156 -4.538 -6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.560 -3.207 -7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.263 -4.950 -7.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.876 -3.449 -6.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.528 -4.652 -5.744 1.00 0.00 H new ATOM 306 N VAL A 22 1.282 -0.109 -1.511 1.00 0.00 N ATOM 307 CA VAL A 22 1.256 0.821 -0.494 1.00 0.00 C ATOM 308 C VAL A 22 0.159 1.780 -0.731 1.00 0.00 C ATOM 309 O VAL A 22 0.190 2.550 -1.657 1.00 0.00 O ATOM 310 CB VAL A 22 2.583 1.529 -0.382 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.503 2.563 0.718 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.678 0.478 -0.140 1.00 0.00 C ATOM 0 H VAL A 22 2.046 0.016 -2.175 1.00 0.00 H new ATOM 0 HA VAL A 22 1.077 0.311 0.452 1.00 0.00 H new ATOM 0 HB VAL A 22 2.833 2.061 -1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.460 3.078 0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.722 3.286 0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.270 2.072 1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.645 0.973 -0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.466 -0.062 0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.700 -0.223 -0.974 1.00 0.00 H new ATOM 322 N CYS A 23 -0.826 1.633 0.029 1.00 0.00 N ATOM 323 CA CYS A 23 -1.940 2.526 -0.007 1.00 0.00 C ATOM 324 C CYS A 23 -1.891 3.493 1.186 1.00 0.00 C ATOM 325 O CYS A 23 -1.234 3.225 2.207 1.00 0.00 O ATOM 326 CB CYS A 23 -3.254 1.750 -0.049 1.00 0.00 C ATOM 327 SG CYS A 23 -3.338 0.450 -1.353 1.00 0.00 S ATOM 0 H CYS A 23 -0.909 0.884 0.716 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.882 3.120 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.415 1.282 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.072 2.454 -0.204 1.00 0.00 H new ATOM 332 N CYS A 24 -2.592 4.573 1.045 1.00 0.00 N ATOM 333 CA CYS A 24 -2.652 5.664 1.955 1.00 0.00 C ATOM 334 C CYS A 24 -4.097 5.894 2.238 1.00 0.00 C ATOM 335 O CYS A 24 -4.954 5.505 1.426 1.00 0.00 O ATOM 336 CB CYS A 24 -1.993 6.902 1.318 1.00 0.00 C ATOM 337 SG CYS A 24 -0.227 6.686 1.084 1.00 0.00 S ATOM 0 H CYS A 24 -3.181 4.723 0.226 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.116 5.459 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.463 7.107 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.170 7.772 1.951 1.00 0.00 H new ATOM 342 N ARG A 25 -4.398 6.499 3.331 1.00 0.00 N ATOM 343 CA ARG A 25 -5.741 6.577 3.743 1.00 0.00 C ATOM 344 C ARG A 25 -6.133 8.016 3.782 1.00 0.00 C ATOM 345 O ARG A 25 -5.490 8.830 4.452 1.00 0.00 O ATOM 346 CB ARG A 25 -5.867 5.875 5.081 1.00 0.00 C ATOM 347 CG ARG A 25 -7.249 5.353 5.394 1.00 0.00 C ATOM 348 CD ARG A 25 -8.103 6.374 6.113 1.00 0.00 C ATOM 349 NE ARG A 25 -7.582 6.692 7.444 1.00 0.00 N ATOM 350 CZ ARG A 25 -7.834 7.804 8.134 1.00 0.00 C ATOM 351 NH1 ARG A 25 -8.503 8.818 7.561 1.00 0.00 N ATOM 352 NH2 ARG A 25 -7.362 7.930 9.374 1.00 0.00 N ATOM 0 H ARG A 25 -3.725 6.947 3.954 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.422 6.078 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.165 5.042 5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.568 6.567 5.868 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.742 5.059 4.467 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.165 4.456 6.008 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.155 7.286 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.121 5.994 6.204 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.972 6.001 7.882 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.820 8.738 6.595 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.694 9.668 8.092 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.812 7.178 9.789 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.551 8.778 9.908 1.00 0.00 H new ATOM 366 N ASP A 26 -7.160 8.330 3.056 1.00 0.00 N ATOM 367 CA ASP A 26 -7.561 9.670 2.849 1.00 0.00 C ATOM 368 C ASP A 26 -8.602 10.084 3.883 1.00 0.00 C ATOM 369 O ASP A 26 -8.886 9.369 4.862 1.00 0.00 O ATOM 370 CB ASP A 26 -8.102 9.836 1.398 1.00 0.00 C ATOM 371 CG ASP A 26 -9.565 9.488 1.275 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.914 8.334 1.445 1.00 0.00 O ATOM 373 OD2 ASP A 26 -10.376 10.414 1.128 1.00 0.00 O ATOM 0 H ASP A 26 -7.749 7.643 2.585 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.700 10.327 2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.950 10.866 1.074 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.525 9.202 0.725 1.00 0.00 H new ATOM 378 N LEU A 27 -9.151 11.205 3.630 1.00 0.00 N ATOM 379 CA LEU A 27 -10.083 11.902 4.444 1.00 0.00 C ATOM 380 C LEU A 27 -11.398 11.164 4.520 1.00 0.00 C ATOM 381 O LEU A 27 -12.006 11.066 5.578 1.00 0.00 O ATOM 382 CB LEU A 27 -10.338 13.294 3.873 1.00 0.00 C ATOM 383 CG LEU A 27 -9.151 14.258 3.700 1.00 0.00 C ATOM 384 CD1 LEU A 27 -8.300 13.872 2.495 1.00 0.00 C ATOM 385 CD2 LEU A 27 -9.645 15.687 3.570 1.00 0.00 C ATOM 0 H LEU A 27 -8.945 11.712 2.769 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.657 11.977 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.805 13.169 2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.069 13.784 4.515 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.524 14.186 4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.469 14.571 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.912 12.863 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.910 13.906 1.593 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.794 16.357 3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.298 15.769 2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.199 15.964 4.467 1.00 0.00 H new ATOM 397 N SER A 28 -11.802 10.618 3.399 1.00 0.00 N ATOM 398 CA SER A 28 -13.037 9.904 3.284 1.00 0.00 C ATOM 399 C SER A 28 -12.846 8.492 3.811 1.00 0.00 C ATOM 400 O SER A 28 -13.795 7.693 3.900 1.00 0.00 O ATOM 401 CB SER A 28 -13.532 9.896 1.819 1.00 0.00 C ATOM 402 OG SER A 28 -14.755 9.173 1.683 1.00 0.00 O ATOM 0 H SER A 28 -11.269 10.662 2.531 1.00 0.00 H new ATOM 0 HA SER A 28 -13.802 10.403 3.879 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.674 10.921 1.477 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.771 9.449 1.179 1.00 0.00 H new ATOM 0 HG SER A 28 -14.860 8.562 2.442 1.00 0.00 H new ATOM 408 N GLY A 29 -11.618 8.201 4.153 1.00 0.00 N ATOM 409 CA GLY A 29 -11.256 6.962 4.684 1.00 0.00 C ATOM 410 C GLY A 29 -11.308 5.853 3.670 1.00 0.00 C ATOM 411 O GLY A 29 -11.812 4.759 3.948 1.00 0.00 O ATOM 0 H GLY A 29 -10.839 8.853 4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.247 7.028 5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.920 6.720 5.514 1.00 0.00 H new ATOM 415 N ARG A 30 -10.893 6.154 2.476 1.00 0.00 N ATOM 416 CA ARG A 30 -10.781 5.200 1.415 1.00 0.00 C ATOM 417 C ARG A 30 -9.309 4.851 1.297 1.00 0.00 C ATOM 418 O ARG A 30 -8.462 5.446 1.985 1.00 0.00 O ATOM 419 CB ARG A 30 -11.246 5.820 0.078 1.00 0.00 C ATOM 420 CG ARG A 30 -12.561 6.622 0.112 1.00 0.00 C ATOM 421 CD ARG A 30 -13.797 5.791 0.453 1.00 0.00 C ATOM 422 NE ARG A 30 -13.788 5.270 1.826 1.00 0.00 N ATOM 423 CZ ARG A 30 -14.827 4.748 2.483 1.00 0.00 C ATOM 424 NH1 ARG A 30 -16.036 4.681 1.906 1.00 0.00 N ATOM 425 NH2 ARG A 30 -14.650 4.310 3.730 1.00 0.00 N ATOM 0 H ARG A 30 -10.615 7.098 2.206 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.397 4.326 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.456 6.476 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.355 5.017 -0.651 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.464 7.425 0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.711 7.093 -0.860 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -14.688 6.403 0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.868 4.956 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.901 5.311 2.327 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.168 5.031 0.957 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.823 4.280 2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.731 4.376 4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.433 3.909 4.246 1.00 0.00 H new ATOM 439 N CYS A 31 -9.001 3.915 0.463 1.00 0.00 N ATOM 440 CA CYS A 31 -7.641 3.570 0.223 1.00 0.00 C ATOM 441 C CYS A 31 -7.191 4.054 -1.104 1.00 0.00 C ATOM 442 O CYS A 31 -7.753 3.705 -2.136 1.00 0.00 O ATOM 443 CB CYS A 31 -7.374 2.088 0.405 1.00 0.00 C ATOM 444 SG CYS A 31 -7.084 1.647 2.135 1.00 0.00 S ATOM 0 H CYS A 31 -9.681 3.371 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.046 4.080 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.223 1.519 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.507 1.802 -0.190 1.00 0.00 H new ATOM 449 N VAL A 32 -6.223 4.905 -1.066 1.00 0.00 N ATOM 450 CA VAL A 32 -5.626 5.426 -2.211 1.00 0.00 C ATOM 451 C VAL A 32 -4.213 4.951 -2.316 1.00 0.00 C ATOM 452 O VAL A 32 -3.488 5.011 -1.356 1.00 0.00 O ATOM 453 CB VAL A 32 -5.705 6.965 -2.329 1.00 0.00 C ATOM 454 CG1 VAL A 32 -7.025 7.341 -2.956 1.00 0.00 C ATOM 455 CG2 VAL A 32 -5.547 7.645 -0.951 1.00 0.00 C ATOM 0 H VAL A 32 -5.823 5.259 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.206 5.048 -3.053 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.885 7.313 -2.957 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.090 8.426 -3.044 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.098 6.892 -3.946 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.841 6.978 -2.331 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.607 8.727 -1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.342 7.308 -0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.580 7.380 -0.523 1.00 0.00 H new ATOM 465 N PRO A 33 -3.826 4.428 -3.459 1.00 0.00 N ATOM 466 CA PRO A 33 -2.462 3.934 -3.677 1.00 0.00 C ATOM 467 C PRO A 33 -1.434 5.068 -3.545 1.00 0.00 C ATOM 468 O PRO A 33 -1.611 6.135 -4.147 1.00 0.00 O ATOM 469 CB PRO A 33 -2.500 3.411 -5.126 1.00 0.00 C ATOM 470 CG PRO A 33 -3.682 4.080 -5.754 1.00 0.00 C ATOM 471 CD PRO A 33 -4.678 4.278 -4.650 1.00 0.00 C ATOM 0 HA PRO A 33 -2.168 3.177 -2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.580 3.656 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.603 2.326 -5.150 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.399 5.033 -6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.100 3.466 -6.552 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.296 5.160 -4.818 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.354 3.428 -4.559 1.00 0.00 H new ATOM 479 N TYR A 34 -0.392 4.855 -2.742 1.00 0.00 N ATOM 480 CA TYR A 34 0.635 5.846 -2.577 1.00 0.00 C ATOM 481 C TYR A 34 1.403 6.054 -3.824 1.00 0.00 C ATOM 482 O TYR A 34 1.708 5.113 -4.576 1.00 0.00 O ATOM 483 CB TYR A 34 1.599 5.477 -1.442 1.00 0.00 C ATOM 484 CG TYR A 34 3.030 6.032 -1.569 1.00 0.00 C ATOM 485 CD1 TYR A 34 3.400 7.284 -1.098 1.00 0.00 C ATOM 486 CD2 TYR A 34 4.025 5.271 -2.145 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.653 7.718 -1.191 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.286 5.739 -2.248 1.00 0.00 C ATOM 489 CZ TYR A 34 5.601 6.953 -1.768 1.00 0.00 C ATOM 490 OH TYR A 34 6.890 7.401 -1.837 1.00 0.00 O ATOM 0 H TYR A 34 -0.250 4.001 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 34 0.126 6.775 -2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.175 5.830 -0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.656 4.390 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.653 7.920 -0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.791 4.285 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.913 8.691 -0.801 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.047 5.134 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 34 7.485 6.654 -2.056 1.00 0.00 H new ATOM 500 N VAL A 35 1.686 7.272 -4.055 1.00 0.00 N ATOM 501 CA VAL A 35 2.553 7.674 -5.029 1.00 0.00 C ATOM 502 C VAL A 35 3.041 8.935 -4.484 1.00 0.00 C ATOM 503 O VAL A 35 2.238 9.731 -3.977 1.00 0.00 O ATOM 504 CB VAL A 35 1.903 8.055 -6.357 1.00 0.00 C ATOM 505 CG1 VAL A 35 2.710 7.585 -7.513 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.431 7.699 -6.461 1.00 0.00 C ATOM 0 H VAL A 35 1.283 8.045 -3.525 1.00 0.00 H new ATOM 0 HA VAL A 35 3.262 6.874 -5.242 1.00 0.00 H new ATOM 0 HB VAL A 35 1.904 9.145 -6.389 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.218 7.873 -8.442 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.701 8.037 -7.472 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.804 6.500 -7.474 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.051 8.005 -7.436 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.308 6.622 -6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.124 8.214 -5.677 1.00 0.00 H new ATOM 516 N ASP A 36 4.267 9.148 -4.532 1.00 0.00 N ATOM 517 CA ASP A 36 4.739 10.378 -4.094 1.00 0.00 C ATOM 518 C ASP A 36 5.178 11.068 -5.234 1.00 0.00 C ATOM 519 O ASP A 36 5.408 10.460 -6.249 1.00 0.00 O ATOM 520 CB ASP A 36 5.686 10.252 -2.937 1.00 0.00 C ATOM 521 CG ASP A 36 6.128 11.556 -2.325 1.00 0.00 C ATOM 522 OD1 ASP A 36 5.323 12.490 -2.300 1.00 0.00 O ATOM 523 OD2 ASP A 36 7.289 11.625 -1.869 1.00 0.00 O ATOM 0 H ASP A 36 4.972 8.492 -4.869 1.00 0.00 H new ATOM 0 HA ASP A 36 3.963 10.992 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.211 9.649 -2.163 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.570 9.707 -3.269 1.00 0.00 H new ATOM 528 N ALA A 37 5.252 12.280 -5.047 1.00 0.00 N ATOM 529 CA ALA A 37 5.285 13.341 -6.006 1.00 0.00 C ATOM 530 C ALA A 37 5.931 13.085 -7.403 1.00 0.00 C ATOM 531 O ALA A 37 5.459 13.617 -8.408 1.00 0.00 O ATOM 532 CB ALA A 37 5.842 14.509 -5.320 1.00 0.00 C ATOM 0 H ALA A 37 5.300 12.648 -4.097 1.00 0.00 H new ATOM 0 HA ALA A 37 4.255 13.486 -6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.888 15.350 -6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.207 14.771 -4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.845 14.277 -4.963 1.00 0.00 H new ATOM 538 N GLU A 38 6.949 12.271 -7.463 1.00 0.00 N ATOM 539 CA GLU A 38 7.633 11.934 -8.634 1.00 0.00 C ATOM 540 C GLU A 38 6.884 10.821 -9.384 1.00 0.00 C ATOM 541 O GLU A 38 7.357 10.355 -10.418 1.00 0.00 O ATOM 542 CB GLU A 38 9.002 11.385 -8.268 1.00 0.00 C ATOM 543 CG GLU A 38 9.825 12.201 -7.288 1.00 0.00 C ATOM 544 CD GLU A 38 9.612 11.705 -5.877 1.00 0.00 C ATOM 545 OE1 GLU A 38 8.442 11.490 -5.480 1.00 0.00 O ATOM 546 OE2 GLU A 38 10.591 11.465 -5.147 1.00 0.00 O ATOM 0 H GLU A 38 7.328 11.810 -6.636 1.00 0.00 H new ATOM 0 HA GLU A 38 7.713 12.825 -9.257 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.868 10.387 -7.851 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.579 11.272 -9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.882 12.134 -7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.546 13.252 -7.356 1.00 0.00 H new ATOM 553 N GLN A 39 5.725 10.391 -8.813 1.00 0.00 N ATOM 554 CA GLN A 39 4.923 9.327 -9.256 1.00 0.00 C ATOM 555 C GLN A 39 5.589 8.010 -8.914 1.00 0.00 C ATOM 556 O GLN A 39 5.409 6.990 -9.577 1.00 0.00 O ATOM 557 CB GLN A 39 4.575 9.517 -10.674 1.00 0.00 C ATOM 558 CG GLN A 39 3.653 10.692 -10.873 1.00 0.00 C ATOM 559 CD GLN A 39 3.429 11.033 -12.325 1.00 0.00 C ATOM 560 OE1 GLN A 39 2.511 10.539 -12.961 1.00 0.00 O ATOM 561 NE2 GLN A 39 4.274 11.875 -12.863 1.00 0.00 N ATOM 0 H GLN A 39 5.343 10.839 -7.980 1.00 0.00 H new ATOM 0 HA GLN A 39 3.966 9.305 -8.735 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.485 9.667 -11.254 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.099 8.613 -11.055 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.693 10.475 -10.405 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.067 11.561 -10.362 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.029 12.268 -12.302 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.177 12.138 -13.844 1.00 0.00 H new ATOM 570 N LYS A 40 6.306 8.040 -7.790 1.00 0.00 N ATOM 571 CA LYS A 40 6.905 6.883 -7.252 1.00 0.00 C ATOM 572 C LYS A 40 5.925 6.092 -6.430 1.00 0.00 C ATOM 573 O LYS A 40 5.190 6.641 -5.630 1.00 0.00 O ATOM 574 CB LYS A 40 8.119 7.225 -6.445 1.00 0.00 C ATOM 575 CG LYS A 40 7.939 8.007 -5.135 1.00 0.00 C ATOM 576 CD LYS A 40 9.300 8.117 -4.407 1.00 0.00 C ATOM 577 CE LYS A 40 9.235 8.899 -3.083 1.00 0.00 C ATOM 578 NZ LYS A 40 9.061 10.346 -3.268 1.00 0.00 N ATOM 0 H LYS A 40 6.471 8.887 -7.246 1.00 0.00 H new ATOM 0 HA LYS A 40 7.221 6.261 -8.089 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.630 6.292 -6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.789 7.800 -7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.545 9.002 -5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.213 7.505 -4.496 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.677 7.114 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.018 8.601 -5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.410 8.515 -2.483 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.150 8.720 -2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.708 10.769 -2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.974 10.776 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.377 10.519 -4.033 1.00 0.00 H new ATOM 592 N ASN A 41 5.954 4.823 -6.611 1.00 0.00 N ATOM 593 CA ASN A 41 5.036 3.910 -5.992 1.00 0.00 C ATOM 594 C ASN A 41 5.845 2.851 -5.268 1.00 0.00 C ATOM 595 O ASN A 41 7.078 2.868 -5.333 1.00 0.00 O ATOM 596 CB ASN A 41 4.190 3.299 -7.098 1.00 0.00 C ATOM 597 CG ASN A 41 3.072 2.341 -6.651 1.00 0.00 C ATOM 598 OD1 ASN A 41 3.253 1.127 -6.624 1.00 0.00 O ATOM 599 ND2 ASN A 41 1.959 2.873 -6.233 1.00 0.00 N ATOM 0 H ASN A 41 6.638 4.365 -7.214 1.00 0.00 H new ATOM 0 HA ASN A 41 4.383 4.401 -5.271 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.738 4.109 -7.670 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.851 2.760 -7.777 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.213 2.278 -5.873 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.833 3.885 -6.266 1.00 0.00 H new ATOM 606 N LEU A 42 5.173 1.923 -4.643 1.00 0.00 N ATOM 607 CA LEU A 42 5.800 0.935 -3.794 1.00 0.00 C ATOM 608 C LEU A 42 4.975 -0.318 -3.688 1.00 0.00 C ATOM 609 O LEU A 42 3.731 -0.293 -3.739 1.00 0.00 O ATOM 610 CB LEU A 42 5.903 1.446 -2.389 1.00 0.00 C ATOM 611 CG LEU A 42 6.801 2.594 -2.092 1.00 0.00 C ATOM 612 CD1 LEU A 42 6.378 3.154 -0.768 1.00 0.00 C ATOM 613 CD2 LEU A 42 8.257 2.161 -2.060 1.00 0.00 C ATOM 0 H LEU A 42 4.160 1.827 -4.707 1.00 0.00 H new ATOM 0 HA LEU A 42 6.773 0.731 -4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.899 1.725 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.219 0.613 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 42 6.721 3.350 -2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.014 4.001 -0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.341 3.483 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.472 2.385 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.888 3.022 -1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.395 1.404 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.534 1.745 -3.029 1.00 0.00 H new ATOM 625 N PHE A 43 5.670 -1.390 -3.533 1.00 0.00 N ATOM 626 CA PHE A 43 5.153 -2.628 -3.219 1.00 0.00 C ATOM 627 C PHE A 43 5.143 -2.772 -1.687 1.00 0.00 C ATOM 628 O PHE A 43 5.972 -2.157 -1.004 1.00 0.00 O ATOM 629 CB PHE A 43 6.077 -3.662 -3.858 1.00 0.00 C ATOM 630 CG PHE A 43 7.498 -3.718 -3.290 1.00 0.00 C ATOM 631 CD1 PHE A 43 8.475 -2.833 -3.730 1.00 0.00 C ATOM 632 CD2 PHE A 43 7.847 -4.658 -2.331 1.00 0.00 C ATOM 633 CE1 PHE A 43 9.760 -2.886 -3.224 1.00 0.00 C ATOM 634 CE2 PHE A 43 9.129 -4.714 -1.822 1.00 0.00 C ATOM 635 CZ PHE A 43 10.086 -3.827 -2.270 1.00 0.00 C ATOM 0 H PHE A 43 6.685 -1.400 -3.635 1.00 0.00 H new ATOM 0 HA PHE A 43 4.135 -2.762 -3.584 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.622 -4.646 -3.749 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.140 -3.456 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.227 -2.094 -4.477 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.104 -5.357 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.508 -2.191 -3.575 1.00 0.00 H new ATOM 0 HE2 PHE A 43 9.382 -5.451 -1.074 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.090 -3.870 -1.874 1.00 0.00 H new ATOM 645 N LEU A 44 4.196 -3.494 -1.158 1.00 0.00 N ATOM 646 CA LEU A 44 4.201 -3.819 0.204 1.00 0.00 C ATOM 647 C LEU A 44 5.097 -5.031 0.445 1.00 0.00 C ATOM 648 O LEU A 44 5.613 -5.630 -0.500 1.00 0.00 O ATOM 649 CB LEU A 44 2.794 -4.051 0.770 1.00 0.00 C ATOM 650 CG LEU A 44 1.983 -2.794 1.100 1.00 0.00 C ATOM 651 CD1 LEU A 44 0.581 -3.174 1.510 1.00 0.00 C ATOM 652 CD2 LEU A 44 2.643 -2.021 2.237 1.00 0.00 C ATOM 0 H LEU A 44 3.402 -3.867 -1.679 1.00 0.00 H new ATOM 0 HA LEU A 44 4.603 -2.960 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.229 -4.645 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.884 -4.649 1.677 1.00 0.00 H new ATOM 0 HG LEU A 44 1.946 -2.166 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.013 -2.273 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.095 -3.709 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.621 -3.815 2.391 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.056 -1.130 2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.696 -2.653 3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.650 -1.727 1.941 1.00 0.00 H new ATOM 664 N ARG A 45 5.270 -5.386 1.695 1.00 0.00 N ATOM 665 CA ARG A 45 6.117 -6.493 2.079 1.00 0.00 C ATOM 666 C ARG A 45 5.574 -7.847 1.559 1.00 0.00 C ATOM 667 O ARG A 45 4.433 -7.979 1.136 1.00 0.00 O ATOM 668 CB ARG A 45 6.162 -6.596 3.577 1.00 0.00 C ATOM 669 CG ARG A 45 7.491 -7.073 4.168 1.00 0.00 C ATOM 670 CD ARG A 45 7.308 -7.497 5.614 1.00 0.00 C ATOM 671 NE ARG A 45 8.537 -8.062 6.196 1.00 0.00 N ATOM 672 CZ ARG A 45 8.711 -9.369 6.516 1.00 0.00 C ATOM 673 NH1 ARG A 45 7.821 -10.296 6.112 1.00 0.00 N ATOM 674 NH2 ARG A 45 9.806 -9.750 7.188 1.00 0.00 N ATOM 0 H ARG A 45 4.825 -4.913 2.481 1.00 0.00 H new ATOM 0 HA ARG A 45 7.100 -6.301 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.928 -5.618 3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.376 -7.278 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.876 -7.909 3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.230 -6.274 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.993 -6.637 6.204 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.509 -8.235 5.674 1.00 0.00 H new ATOM 0 HE ARG A 45 9.314 -7.425 6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.009 -10.017 5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.959 -11.276 6.357 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.506 -9.058 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.940 -10.732 7.430 1.00 0.00 H new ATOM 688 N LYS A 46 6.382 -8.838 1.762 1.00 0.00 N ATOM 689 CA LYS A 46 6.140 -10.203 1.355 1.00 0.00 C ATOM 690 C LYS A 46 5.665 -10.973 2.575 1.00 0.00 C ATOM 691 O LYS A 46 6.223 -10.800 3.680 1.00 0.00 O ATOM 692 CB LYS A 46 7.462 -10.793 0.809 1.00 0.00 C ATOM 693 CG LYS A 46 7.472 -12.295 0.480 1.00 0.00 C ATOM 694 CD LYS A 46 6.505 -12.685 -0.632 1.00 0.00 C ATOM 695 CE LYS A 46 6.685 -14.159 -0.996 1.00 0.00 C ATOM 696 NZ LYS A 46 5.748 -14.605 -2.036 1.00 0.00 N ATOM 0 H LYS A 46 7.276 -8.721 2.239 1.00 0.00 H new ATOM 0 HA LYS A 46 5.383 -10.263 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.729 -10.246 -0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.247 -10.601 1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.481 -12.588 0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.222 -12.857 1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.479 -12.505 -0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 46 6.679 -12.062 -1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.707 -14.322 -1.339 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.547 -14.769 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.925 -15.606 -2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.772 -14.493 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.883 -14.033 -2.894 1.00 0.00 H new ATOM 710 N GLY A 47 4.622 -11.762 2.396 1.00 0.00 N ATOM 711 CA GLY A 47 4.057 -12.540 3.481 1.00 0.00 C ATOM 712 C GLY A 47 3.213 -11.668 4.367 1.00 0.00 C ATOM 713 O GLY A 47 2.951 -11.988 5.515 1.00 0.00 O ATOM 0 H GLY A 47 4.146 -11.881 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.453 -13.353 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.857 -12.996 4.064 1.00 0.00 H new ATOM 717 N LYS A 48 2.811 -10.546 3.821 1.00 0.00 N ATOM 718 CA LYS A 48 2.000 -9.596 4.534 1.00 0.00 C ATOM 719 C LYS A 48 0.513 -9.968 4.358 1.00 0.00 C ATOM 720 O LYS A 48 0.125 -10.344 3.293 1.00 0.00 O ATOM 721 CB LYS A 48 2.384 -8.182 3.993 1.00 0.00 C ATOM 722 CG LYS A 48 1.512 -6.983 4.395 1.00 0.00 C ATOM 723 CD LYS A 48 0.260 -6.888 3.535 1.00 0.00 C ATOM 724 CE LYS A 48 -0.641 -5.744 3.950 1.00 0.00 C ATOM 725 NZ LYS A 48 -1.875 -5.725 3.132 1.00 0.00 N ATOM 0 H LYS A 48 3.039 -10.267 2.867 1.00 0.00 H new ATOM 0 HA LYS A 48 2.173 -9.600 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.405 -7.971 4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.394 -8.235 2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.228 -7.074 5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.090 -6.064 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.548 -6.760 2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.294 -7.825 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.899 -5.842 5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.111 -4.798 3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.422 -4.868 3.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.623 -5.728 2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.448 -6.566 3.348 1.00 0.00 H new ATOM 739 N PRO A 49 -0.316 -9.924 5.409 1.00 0.00 N ATOM 740 CA PRO A 49 -1.755 -10.251 5.285 1.00 0.00 C ATOM 741 C PRO A 49 -2.482 -9.333 4.277 1.00 0.00 C ATOM 742 O PRO A 49 -2.547 -8.099 4.456 1.00 0.00 O ATOM 743 CB PRO A 49 -2.297 -10.017 6.700 1.00 0.00 C ATOM 744 CG PRO A 49 -1.109 -10.134 7.592 1.00 0.00 C ATOM 745 CD PRO A 49 0.059 -9.617 6.802 1.00 0.00 C ATOM 0 HA PRO A 49 -1.910 -11.264 4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.761 -9.035 6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.058 -10.753 6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.249 -9.555 8.505 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.948 -11.169 7.893 1.00 0.00 H new ATOM 0 HD2 PRO A 49 0.206 -8.548 6.953 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.988 -10.110 7.087 1.00 0.00 H new ATOM 753 N CYS A 50 -2.981 -9.905 3.219 1.00 0.00 N ATOM 754 CA CYS A 50 -3.692 -9.167 2.230 1.00 0.00 C ATOM 755 C CYS A 50 -5.153 -9.598 2.253 1.00 0.00 C ATOM 756 O CYS A 50 -5.613 -10.118 3.264 1.00 0.00 O ATOM 757 CB CYS A 50 -3.065 -9.342 0.837 1.00 0.00 C ATOM 758 SG CYS A 50 -3.213 -10.998 0.104 1.00 0.00 S ATOM 0 H CYS A 50 -2.902 -10.903 3.022 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.632 -8.103 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.526 -8.623 0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.007 -9.087 0.901 1.00 0.00 H new ATOM 763 N THR A 51 -5.863 -9.360 1.172 1.00 0.00 N ATOM 764 CA THR A 51 -7.265 -9.682 1.057 1.00 0.00 C ATOM 765 C THR A 51 -7.529 -11.170 1.203 1.00 0.00 C ATOM 766 O THR A 51 -8.273 -11.618 2.067 1.00 0.00 O ATOM 767 CB THR A 51 -7.746 -9.250 -0.341 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.831 -9.760 -1.336 1.00 0.00 O ATOM 769 CG2 THR A 51 -7.771 -7.764 -0.444 1.00 0.00 C ATOM 0 H THR A 51 -5.473 -8.929 0.334 1.00 0.00 H new ATOM 0 HA THR A 51 -7.795 -9.162 1.855 1.00 0.00 H new ATOM 0 HB THR A 51 -8.750 -9.643 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.315 -9.926 -2.172 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.113 -7.474 -1.437 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.450 -7.359 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.768 -7.371 -0.276 1.00 0.00 H new ATOM 777 N VAL A 52 -6.917 -11.898 0.333 1.00 0.00 N ATOM 778 CA VAL A 52 -7.159 -13.306 0.198 1.00 0.00 C ATOM 779 C VAL A 52 -6.172 -14.196 0.954 1.00 0.00 C ATOM 780 O VAL A 52 -6.461 -15.362 1.191 1.00 0.00 O ATOM 781 CB VAL A 52 -7.243 -13.699 -1.296 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.398 -12.949 -1.959 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.935 -13.397 -2.027 1.00 0.00 C ATOM 0 H VAL A 52 -6.222 -11.532 -0.318 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.121 -13.490 0.676 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.419 -14.773 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -8.456 -13.227 -3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.333 -13.209 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.230 -11.875 -1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -6.028 -13.685 -3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.720 -12.330 -1.962 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -5.123 -13.960 -1.567 1.00 0.00 H new ATOM 793 N GLY A 53 -5.047 -13.653 1.349 1.00 0.00 N ATOM 794 CA GLY A 53 -4.078 -14.439 2.039 1.00 0.00 C ATOM 795 C GLY A 53 -2.802 -13.689 2.302 1.00 0.00 C ATOM 796 O GLY A 53 -2.809 -12.646 2.984 1.00 0.00 O ATOM 0 H GLY A 53 -4.789 -12.677 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.498 -14.776 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.856 -15.331 1.453 1.00 0.00 H new ATOM 800 N PHE A 54 -1.723 -14.179 1.765 1.00 0.00 N ATOM 801 CA PHE A 54 -0.427 -13.566 1.953 1.00 0.00 C ATOM 802 C PHE A 54 -0.103 -12.700 0.776 1.00 0.00 C ATOM 803 O PHE A 54 -0.547 -12.941 -0.311 1.00 0.00 O ATOM 804 CB PHE A 54 0.684 -14.597 2.179 1.00 0.00 C ATOM 805 CG PHE A 54 0.500 -15.422 3.421 1.00 0.00 C ATOM 806 CD1 PHE A 54 0.918 -14.941 4.651 1.00 0.00 C ATOM 807 CD2 PHE A 54 -0.089 -16.675 3.360 1.00 0.00 C ATOM 808 CE1 PHE A 54 0.752 -15.694 5.797 1.00 0.00 C ATOM 809 CE2 PHE A 54 -0.258 -17.433 4.501 1.00 0.00 C ATOM 810 CZ PHE A 54 0.163 -16.941 5.722 1.00 0.00 C ATOM 0 H PHE A 54 -1.710 -15.016 1.182 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.480 -12.958 2.856 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.732 -15.261 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.642 -14.079 2.236 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.379 -13.966 4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.420 -17.063 2.408 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.082 -15.308 6.750 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.718 -18.408 4.440 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.032 -17.531 6.617 1.00 0.00 H new ATOM 820 N CYS A 55 0.658 -11.711 1.007 1.00 0.00 N ATOM 821 CA CYS A 55 0.957 -10.727 0.010 1.00 0.00 C ATOM 822 C CYS A 55 2.327 -10.947 -0.591 1.00 0.00 C ATOM 823 O CYS A 55 3.250 -11.454 0.082 1.00 0.00 O ATOM 824 CB CYS A 55 0.892 -9.372 0.669 1.00 0.00 C ATOM 825 SG CYS A 55 1.255 -7.963 -0.358 1.00 0.00 S ATOM 0 H CYS A 55 1.109 -11.543 1.907 1.00 0.00 H new ATOM 0 HA CYS A 55 0.234 -10.800 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.108 -9.243 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.587 -9.369 1.509 1.00 0.00 H new ATOM 830 N ASP A 56 2.460 -10.591 -1.840 1.00 0.00 N ATOM 831 CA ASP A 56 3.687 -10.696 -2.541 1.00 0.00 C ATOM 832 C ASP A 56 3.996 -9.352 -3.202 1.00 0.00 C ATOM 833 O ASP A 56 3.078 -8.584 -3.541 1.00 0.00 O ATOM 834 CB ASP A 56 3.553 -11.775 -3.606 1.00 0.00 C ATOM 835 CG ASP A 56 4.788 -12.065 -4.419 1.00 0.00 C ATOM 836 OD1 ASP A 56 5.098 -11.303 -5.333 1.00 0.00 O ATOM 837 OD2 ASP A 56 5.395 -13.137 -4.192 1.00 0.00 O ATOM 0 H ASP A 56 1.696 -10.213 -2.400 1.00 0.00 H new ATOM 0 HA ASP A 56 4.494 -10.958 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.238 -12.699 -3.120 1.00 0.00 H new ATOM 0 HB3 ASP A 56 2.754 -11.485 -4.288 1.00 0.00 H new ATOM 842 N MET A 57 5.265 -9.155 -3.463 1.00 0.00 N ATOM 843 CA MET A 57 5.877 -7.972 -4.005 1.00 0.00 C ATOM 844 C MET A 57 5.165 -7.495 -5.278 1.00 0.00 C ATOM 845 O MET A 57 4.839 -6.285 -5.428 1.00 0.00 O ATOM 846 CB MET A 57 7.303 -8.403 -4.328 1.00 0.00 C ATOM 847 CG MET A 57 8.294 -7.322 -4.605 1.00 0.00 C ATOM 848 SD MET A 57 8.042 -6.414 -6.156 1.00 0.00 S ATOM 849 CE MET A 57 9.503 -5.379 -6.182 1.00 0.00 C ATOM 0 H MET A 57 5.955 -9.885 -3.285 1.00 0.00 H new ATOM 0 HA MET A 57 5.829 -7.137 -3.306 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.674 -8.996 -3.492 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.269 -9.061 -5.196 1.00 0.00 H new ATOM 0 HG2 MET A 57 8.271 -6.611 -3.779 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.291 -7.762 -4.619 1.00 0.00 H new ATOM 0 HE1 MET A 57 9.319 -4.506 -6.808 1.00 0.00 H new ATOM 0 HE2 MET A 57 9.738 -5.056 -5.168 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.343 -5.945 -6.586 1.00 0.00 H new ATOM 859 N ASN A 58 4.876 -8.447 -6.164 1.00 0.00 N ATOM 860 CA ASN A 58 4.281 -8.166 -7.479 1.00 0.00 C ATOM 861 C ASN A 58 2.968 -7.424 -7.351 1.00 0.00 C ATOM 862 O ASN A 58 2.683 -6.491 -8.109 1.00 0.00 O ATOM 863 CB ASN A 58 4.037 -9.483 -8.251 1.00 0.00 C ATOM 864 CG ASN A 58 3.321 -9.283 -9.597 1.00 0.00 C ATOM 865 OD1 ASN A 58 3.951 -9.070 -10.615 1.00 0.00 O ATOM 866 ND2 ASN A 58 1.996 -9.371 -9.607 1.00 0.00 N ATOM 0 H ASN A 58 5.046 -9.438 -5.994 1.00 0.00 H new ATOM 0 HA ASN A 58 4.986 -7.538 -8.024 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.994 -9.974 -8.427 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.444 -10.154 -7.630 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.484 -9.259 -10.482 1.00 0.00 H new ATOM 0 HD22 ASN A 58 1.490 -9.550 -8.740 1.00 0.00 H new ATOM 873 N GLY A 59 2.251 -7.742 -6.326 1.00 0.00 N ATOM 874 CA GLY A 59 0.903 -7.310 -6.207 1.00 0.00 C ATOM 875 C GLY A 59 0.085 -8.520 -6.394 1.00 0.00 C ATOM 876 O GLY A 59 -0.687 -8.631 -7.312 1.00 0.00 O ATOM 0 H GLY A 59 2.585 -8.310 -5.547 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.720 -6.859 -5.232 1.00 0.00 H new ATOM 0 HA3 GLY A 59 0.665 -6.555 -6.957 1.00 0.00 H new ATOM 880 N LYS A 60 0.356 -9.464 -5.557 1.00 0.00 N ATOM 881 CA LYS A 60 -0.183 -10.776 -5.651 1.00 0.00 C ATOM 882 C LYS A 60 -0.346 -11.302 -4.324 1.00 0.00 C ATOM 883 O LYS A 60 0.331 -10.908 -3.413 1.00 0.00 O ATOM 884 CB LYS A 60 0.773 -11.624 -6.505 1.00 0.00 C ATOM 885 CG LYS A 60 1.090 -13.061 -6.057 1.00 0.00 C ATOM 886 CD LYS A 60 2.112 -13.706 -6.999 1.00 0.00 C ATOM 887 CE LYS A 60 2.648 -15.026 -6.451 1.00 0.00 C ATOM 888 NZ LYS A 60 3.421 -14.828 -5.202 1.00 0.00 N ATOM 0 H LYS A 60 0.981 -9.337 -4.761 1.00 0.00 H new ATOM 0 HA LYS A 60 -1.162 -10.782 -6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 60 0.358 -11.676 -7.512 1.00 0.00 H new ATOM 0 HB3 LYS A 60 1.718 -11.085 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 60 1.480 -13.053 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 60 0.175 -13.654 -6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 60 1.649 -13.879 -7.971 1.00 0.00 H new ATOM 0 HD3 LYS A 60 2.942 -13.017 -7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 60 1.817 -15.705 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.282 -15.500 -7.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.653 -15.753 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 4.299 -14.314 -5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 2.853 -14.278 -4.526 1.00 0.00 H new ATOM 902 N CYS A 61 -1.219 -12.168 -4.234 1.00 0.00 N ATOM 903 CA CYS A 61 -1.538 -12.770 -3.034 1.00 0.00 C ATOM 904 C CYS A 61 -1.442 -14.256 -3.175 1.00 0.00 C ATOM 905 O CYS A 61 -1.588 -14.794 -4.289 1.00 0.00 O ATOM 906 CB CYS A 61 -2.891 -12.322 -2.621 1.00 0.00 C ATOM 907 SG CYS A 61 -2.971 -10.650 -1.887 1.00 0.00 S ATOM 0 H CYS A 61 -1.766 -12.503 -5.027 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.836 -12.479 -2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.546 -12.350 -3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.288 -13.037 -1.900 1.00 0.00 H new ATOM 912 N GLU A 62 -1.115 -14.876 -2.096 1.00 0.00 N ATOM 913 CA GLU A 62 -0.911 -16.275 -1.996 1.00 0.00 C ATOM 914 C GLU A 62 -1.819 -16.787 -0.894 1.00 0.00 C ATOM 915 O GLU A 62 -2.775 -17.502 -1.198 1.00 0.00 O ATOM 916 CB GLU A 62 0.575 -16.537 -1.679 1.00 0.00 C ATOM 917 CG GLU A 62 1.504 -15.881 -2.698 1.00 0.00 C ATOM 918 CD GLU A 62 2.968 -15.915 -2.345 1.00 0.00 C ATOM 919 OE1 GLU A 62 3.363 -15.292 -1.349 1.00 0.00 O ATOM 920 OE2 GLU A 62 3.783 -16.417 -3.163 1.00 0.00 O ATOM 921 OXT GLU A 62 -1.626 -16.351 0.266 1.00 0.00 O ATOM 0 H GLU A 62 -0.975 -14.391 -1.210 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.150 -16.792 -2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.805 -16.158 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.758 -17.611 -1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.367 -16.374 -3.661 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.201 -14.842 -2.826 1.00 0.00 H new